(16α,17Beta)-17-Hydroxy-3-(Sulfooxy)Estra-1(10),2,4-Trien-16-Yl Beta-D-Glucopyranosiduronic Acid

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Formula C24H32O12S
IUPAC Name (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s,16r,17r)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]tetrahydropyran-2-carboxylic acid
Molecular Mass 544.569 g·mol−1
Heat of Formation -2142.4 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 594.69 Å 3
Surface Area 487.21 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
InChIKey ATNWFRGUDKUYOG-JRSYHJKYSA-N
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